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NCID-ZINC05731909

 MMsINC code: MMs02491190
Type: Ionized
Formula: C21H23O7-
SMILES:   O(C)c1cc(ccc1OC)C1c2cc(OC)c(OC)cc2CC(O)C1C(=O)[O-]
InChI:   InChI=1/C21H24O7/c1-25-15-6-5-11(8-16(15)26-2)19-13-10-18(28-4)17(27-3)9-12(13)7-14(22)20(19)21(23)24/h5-6,8-10,14,19-20,22H,7H2,1-4H3,(H,23,24)/p-1/t14-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.408 g/mol  logS: -3.25799  SlogP: 1.13597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182427  Sterimol/B1: 2.33042  Sterimol/B2: 4.51806  Sterimol/B3: 6.82456
  Sterimol/B4: 8.14227  Sterimol/L: 15.6331 
 
 Surface and Volume Properties
  Accessible surface: 640.367  Positive charged surface: 503.31  Negative charged surface: 137.057  Volume: 360.125
  Hydrophobic surface: 504.694  Hydrophilic surface: 135.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02491189
NCID-ZINC05731909